1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran

C50H32O — CID 166587981

About 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran

1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran (PubChem CID 166587981) has the molecular formula C50H32O and a molecular weight of 679.99 g/mol. Its IUPAC name is 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran
• PubChem CID: 166587981
• Molecular Formula: C50H32O
• Molecular Weight: 679.99 g/mol
• Exact Mass: 679.44
• IUPAC Name: 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran
• SMILES: [2H]c1cc(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c3oc4c([2H])c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c4c3c2[2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H32O/c1-4-15-33(16-5-1)36-21-14-22-37(29-36)45-30-39(34-17-6-2-7-18-34)31-46-40-28-27-38(32-47(40)51-50(45)46)49-43-25-12-10-23-41(43)48(35-19-8-3-9-20-35)42-24-11-13-26-44(42)49/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: BDBHZJGVQIQAHW-AFSGLYQJSA-N
• XLogP: 14.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.99
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran (CID 166587981) is 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran.

What is the SMILES notation for 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran?

The canonical SMILES for 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran is [2H]c1cc(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c3oc4c([2H])c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c4c3c2[2H])c([2H])c([2H])c1[2H].

What is the InChIKey of 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran?

The InChIKey is BDBHZJGVQIQAHW-AFSGLYQJSA-N. The full InChI is InChI=1S/C50H32O/c1-4-15-33(16-5-1)36-21-14-22-37(29-36)45-30-39(34-17-6-2-7-18-34)31-46-40-28-27-38(32-47(40)51-50(45)46)49-43-25-12-10-23-41(43)48(35-19-8-3-9-20-35)42-24-11-13-26-44(42)49/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D.

What are the key properties of 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran?

1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran has a molecular weight of 679.99 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,7,9-pentadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-(2,3,4,5-tetradeuteriophenyl)dibenzofuran is sourced from PubChem (CID 166587981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).